Structure

Physi-Chem Properties

MedChem Properties

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

ADMET: Distribution

ADMET: Metabolism

ADMET: Excretion

ADMET: Toxicity

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General Info & Identifiers & Properties  
Structure MOL file  
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Biological Activities  
Similar NPs/Drugs  

  Natural Product: NPC265882

*Note: the InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.
**Note: the Chemical Classification was calculated by NPClassifier Version 1.5. Reference: PMID:34662515.

  Species Source

Organism ID Organism Name Taxonomy Level Family SuperKingdom Isolation Part Collection Location Collection Time Reference

☑ Note for Reference:
In addition to directly collecting NP source organism data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated them from below databases:
☉ UNPD: Universal Natural Products Database [PMID: 23638153].
☉ StreptomeDB: a database of streptomycetes natural products [PMID: 33051671].
☉ TM-MC: a database of medicinal materials and chemical compounds in Northeast Asian traditional medicine [PMID: 26156871].
☉ TCM@Taiwan: a Traditional Chinese Medicine database [PMID: 21253603].
☉ TCMID: a Traditional Chinese Medicine database [PMID: 29106634].
☉ TCMSP: The traditional Chinese medicine systems pharmacology database and analysis platform [PMID: 24735618].
☉ HerDing: a herb recommendation system to treat diseases using genes and chemicals [PMID: 26980517].
☉ MetaboLights: a metabolomics database [PMID: 27010336].
☉ FooDB: a database of constituents, chemistry and biology of food species [www.foodb.ca].

  NP Quantity Composition/Concentration

Organism ID NP ID Organism Material Preparation Organism Part NP Quantity (Standard) NP Quantity (Minimum) NP Quantity (Maximum) Quantity Unit Reference

☑ Note for Reference:
In addition to directly collecting NP quantitative data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated NP quantitative records for specific NP domains (e.g., NPS from foods or herbs) from domain-specific databases. These databases include:
☉ DUKE: Dr. Duke's Phytochemical and Ethnobotanical Databases.
☉ PHENOL EXPLORER: is the first comprehensive database on polyphenol content in foods [PMID: 24103452], its homepage can be accessed at here.
☉ FooDB: a database of constituents, chemistry and biology of food species [www.foodb.ca].

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT32 Organism Mus musculus Mus musculus Average survival (days) = 11.0 n.a. PMID[538469]
NPT32 Organism Mus musculus Mus musculus T/C = 114.0 % PMID[538469]
NPT20648 PROTEIN FAMILY Alpha glucosidase Homo sapiens IC50 = 5000.0 nM PMID[538470]
NPT2 Others Unspecified Potency n.a. 669.4 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 74.5 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 37642.3 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 22656.1 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 1681.4 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 9455.3 nM PubChem BioAssay data set

☑ Note for Activity Records:
☉ The quantitative biological activities were primarily integrated from ChEMBL (Version-30) database and were also directly collected from PubMed literature. PubMed PMID was provided as the reference link for each activity record.

  Chemically structural similarity: I. Similar Active Natural Products in NPASS

Top-200 similar NPs were calculated against the active-NP-set (includes 4,3285 NPs with experimentally-derived bioactivity available in NPASS)

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient

●  The left chart: Distribution of similarity level between NPC265882 and all remaining natural products in the NPASS database.
●  The right table: Most similar natural products (Tc>=0.56 or Top200).

Similarity Score Similarity Level Natural Product ID
0.9286 High Similarity NPC55956
0.8214 Intermediate Similarity NPC41485
0.8214 Intermediate Similarity NPC32280
0.7931 Intermediate Similarity NPC166804
0.7857 Intermediate Similarity NPC110107
0.7667 Intermediate Similarity NPC143211
0.7586 Intermediate Similarity NPC3693
0.75 Intermediate Similarity NPC23508
0.75 Intermediate Similarity NPC203105
0.75 Intermediate Similarity NPC302611
0.75 Intermediate Similarity NPC8187
0.7333 Intermediate Similarity NPC201132
0.7333 Intermediate Similarity NPC127134
0.7273 Intermediate Similarity NPC328569
0.7273 Intermediate Similarity NPC281883
0.7188 Intermediate Similarity NPC127696
0.7097 Intermediate Similarity NPC248233
0.7059 Intermediate Similarity NPC108238
0.7059 Intermediate Similarity NPC217218
0.7 Intermediate Similarity NPC28246
0.697 Remote Similarity NPC21374
0.697 Remote Similarity NPC5934
0.697 Remote Similarity NPC241404
0.6875 Remote Similarity NPC317739
0.6875 Remote Similarity NPC281943
0.6875 Remote Similarity NPC88135
0.6774 Remote Similarity NPC211250
0.6774 Remote Similarity NPC3343
0.6765 Remote Similarity NPC12904
0.6667 Remote Similarity NPC312003
0.6667 Remote Similarity NPC191084
0.6667 Remote Similarity NPC232172
0.6667 Remote Similarity NPC168052
0.6667 Remote Similarity NPC250870
0.6667 Remote Similarity NPC180423
0.6571 Remote Similarity NPC41007
0.6571 Remote Similarity NPC168714
0.6571 Remote Similarity NPC322892
0.6571 Remote Similarity NPC286695
0.6571 Remote Similarity NPC178643
0.6571 Remote Similarity NPC35371
0.6429 Remote Similarity NPC37493
0.6389 Remote Similarity NPC154396
0.6389 Remote Similarity NPC140229
0.6364 Remote Similarity NPC234005
0.6333 Remote Similarity NPC208021
0.6286 Remote Similarity NPC40965
0.6216 Remote Similarity NPC155872
0.6129 Remote Similarity NPC8368
0.6111 Remote Similarity NPC99700
0.6071 Remote Similarity NPC137050
0.6053 Remote Similarity NPC24967
0.6053 Remote Similarity NPC154642
0.6053 Remote Similarity NPC80641
0.6053 Remote Similarity NPC321699
0.6053 Remote Similarity NPC80396
0.6053 Remote Similarity NPC159089
0.6053 Remote Similarity NPC103612
0.6 Remote Similarity NPC320981
0.6 Remote Similarity NPC81263
0.5952 Remote Similarity NPC325102
0.5946 Remote Similarity NPC57499
0.5946 Remote Similarity NPC286498
0.5946 Remote Similarity NPC63354
0.5938 Remote Similarity NPC35155
0.5909 Remote Similarity NPC133771
0.5897 Remote Similarity NPC14608
0.5882 Remote Similarity NPC231957
0.5806 Remote Similarity NPC2419
0.5789 Remote Similarity NPC86545
0.5789 Remote Similarity NPC301398
0.5789 Remote Similarity NPC289344
0.5789 Remote Similarity NPC196442
0.5789 Remote Similarity NPC325165
0.5789 Remote Similarity NPC223374
0.5758 Remote Similarity NPC230726
0.5758 Remote Similarity NPC314668
0.5758 Remote Similarity NPC149209
0.5714 Remote Similarity NPC53541
0.5714 Remote Similarity NPC159773
0.5714 Remote Similarity NPC35661
0.5667 Remote Similarity NPC260610
0.5641 Remote Similarity NPC65353
0.5641 Remote Similarity NPC233231
0.561 Remote Similarity NPC94368
0.561 Remote Similarity NPC80234

  Chemically structural similarity: II. Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

●  The left chart: Distribution of similarity level between NPC265882 and all drugs/candidates.
●  The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

Similarity Score Similarity Level Drug ID Developmental Stage
0.7333 Intermediate Similarity NPD8989 Approved
0.7273 Intermediate Similarity NPD9636 Phase 2
0.7143 Intermediate Similarity NPD8191 Clinical (unspecified phase)
0.7 Intermediate Similarity NPD8188 Approved
0.697 Remote Similarity NPD8856 Phase 2
0.6857 Remote Similarity NPD900 Approved
0.6562 Remote Similarity NPD106 Approved
0.6071 Remote Similarity NPD8200 Phase 2
0.6 Remote Similarity NPD8616 Clinical (unspecified phase)
0.6 Remote Similarity NPD8590 Approved
0.6 Remote Similarity NPD8615 Phase 2
0.5897 Remote Similarity NPD9131 Discovery
0.5714 Remote Similarity NPD9191 Approved

  Bioactivity similarity: Similar Natural Products in NPASS

Bioactivity similarity was calculated based on bioactivity descriptors of compounds. The bioactivity descriptors were calculated by a recently developed AI algorithm Chemical Checker (CC) [Nature Biotechnology, 38:1087–1096, 2020; Nature Communications, 12:3932, 2021], which evaluated bioactivity similarities at five levels:
☉ A: chemistry similarity;
☉ B: biological targets similarity;
☉ C: networks similarity;
☉ D: cell-based bioactivity similarity;
☉ E: similarity based on clinical data.

Those 5 categories of CC bioactivity descriptors were calculated and then subjected to manifold projection using UMAP algorithm, to project all NPs on a 2-Dimensional space. The current NP was highlighted with a small circle in the 2-D map. Below figures: left-to-right, A-to-E.

A: chemistry similarity
B: biological targets similarity
C: networks similarity
D: cell-based bioactivity similarity
E: similarity based on clinical data